Electronic structure of SnS2, SnSe2, CdI2 and PbI2

  • Robertson J
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The band structures of the layer compounds SnS2, SnSe2, CdI2 and PbI2
are calculated by the tight-binding method. They are in closer agreement
with experimental results and previous pseudopotential calculations
than previous tight-binding results have been. A universal band structure
for the family is found by use of approximate algebraic band energies.
For the 16-electron crystals a Gamma 2- to L1+ indirect gap and a
main optical transition due to anion p-cation p orbitals is found,
whilst for PbI2 the gap is direct at A.

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  • J. Robertson

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